[GAMESS] propargyltrimethylsilane (プロパルギルトリメチルシラン)

GAMESS calculation results - kyoroski
http://www8.ocn.ne.jp/~ymakioka/

[GAMESS] GAMESSでかんたん(?)分子軌道計算…その1：インストールから計算実行まで。ただしMac版。
http://kyoroski.blogspot.com/2010/08/gamess-gamess1mac.html

DFT-geometrical optimization of propargyltrimethylsilane (プロパルギルトリメチルシラン) was performed at the B3LYP/6-31G(d) level. Then energy levels were calculated at the same level.

Content of the input file from here -----
! DFT, B3LYP/6-31G(d), optimization
$CONTRL DFTTYP=B3LYP SCFTYP=RHF RUNTYP=OPTIMIZE $END
$SYSTEM TIMLIM=600000 MEMORY=80000000 $END
$STATPT OPTTOL=0.0001 NSTEP=100 PROJCT=.FALSE. $END
$BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 $END
$GUESS GUESS=HUCKEL $END
$SCF DIRSCF =.TRUE. $END

$DATA

C1
C 6.0 -6.5569668091 1.7435467862 -0.0281058697
C 6.0 -5.4189723610 1.3596107960 -0.0341804337
C 6.0 -4.0307007246 0.8753003310 -0.0412822003
H 1.0 -3.8581191442 0.2378626111 0.8329619407
Si 14.0 -2.7391581815 2.2698762660 -0.0277786500
H 1.0 -3.8603261514 0.2568372814 -0.9295497259
H 1.0 -7.5671580943 2.0832021980 -0.0225393991
C 6.0 -2.9447845879 3.3175256728 1.5148781840
C 6.0 -2.9389144221 3.3416315254 -1.5545603730
C 6.0 -1.0230964634 1.5024987883 -0.0306272972
H 1.0 -0.8837287740 0.8685200079 0.8502478160
H 1.0 -0.2537310160 2.2797727577 -0.0200991405
H 1.0 -0.8783138091 0.8870023871 -0.9234016690
H 1.0 -3.9299883433 3.7929369466 1.5339089033
H 1.0 -2.1856889880 4.1042790194 1.5500721117
H 1.0 -2.8432567708 2.7034015118 2.4147277138
H 1.0 -3.9253753528 3.8148785131 -1.5713896893
H 1.0 -2.8310440480 2.7422525314 -2.4635223964
H 1.0 -2.1817471978 4.1306515880 -1.5729995359
$END
to here -----

Results of geometrical optimization...
HOMO (-6.42 eV):



LUMO (+1.82 eV):



Molecule modeling: Avogadro
http://avogadro.openmolecules.net/wiki/Main_Page
Geometry optimization and energy calculation: GAMESS-US
http://www.msg.chem.iastate.edu/gamess/
Structure display: MacMolPlt
http://www.scl.ameslab.gov/MacMolPlt/